OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of ALLITHIAMINE


Physiochemical Properties
Molecular Weight 354.501 nRot 10
Heavy Atom Molecular Weight 332.325 nRig 10
Exact Molecular Weight 354.118 nRing 1
Solubility: LogS -2.453 nHRing 1
Solubility: LogP 0.432 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 7 APOL 51.5234
nHD 2 BPOL 28.8186
Medicinal Chemistry Properties
QED 0.259
Synth 4.195
Natural Product Likeliness 0.824
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.014
HIA 0.109
CACO-2 -5.227
Distribution
MDCK 0.00000278
BBB 0.982
PPB 0.505864
VDSS 1.153
Metabolism
FU 0.472474
CYP1A2-inh 0.307
CYP1A2-sub 0.722
CYP2c19-inh 0.65
CYP2c19-sub 0.058
CYP2c9-inh 0.114
CYP2c9-sub 0.166
CYP2d6-inh 0.81
CYP2d6-sub 0.311
CYP3a4-inh 0.038
CYP3a4-sub 0.302
Excretion
CL 7.873
T12 0.945
Toxicity
hERG 0.125
Ames 0.01
ROA 0.157
SkinSen 0.942
Carcinogencity 0.256
EI 0.025
Respiratory 0.72
NR-Aromatase 0.811
Antiviral Prediction
Antiviral Yes
Prediction 0.669025
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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